# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c47n
_database_code_depnum_ccdc_archive 'CCDC 1980260'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Institute of Organic Chemistry, Novosibirsk, Russia
Russia
;
_audit_update_record             
;
2020-01-28 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 N-methyl-2-methylthiopyridinium iodocuprate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H10 Cu2 I3 N S'
_chemical_formula_sum            'C7 H10 Cu2 I3 N S'
_chemical_formula_weight         648.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3955(6)
_cell_length_b                   8.8269(6)
_cell_length_c                   10.2082(7)
_cell_angle_alpha                83.171(3)
_cell_angle_beta                 80.856(3)
_cell_angle_gamma                78.317(3)
_cell_volume                     728.46(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5103
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.46

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.954
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    9.387
_shelx_estimated_absorpt_T_min   0.089
_shelx_estimated_absorpt_T_max   0.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5779
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10792
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.366
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             3290
_reflns_number_gt                2575
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0583P)²+9.3211P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3290
_refine_ls_number_parameters     139
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.21621(9) 0.91800(9) 0.80297(6) 0.0503(2) Uani 1 1 d . . . . .
I2 I 0.67545(7) 0.76067(7) 0.52089(7) 0.04202(18) Uani 1 1 d . . . . .
I3 I -0.19482(8) 1.19439(7) 0.58935(7) 0.04359(19) Uani 1 1 d . . . . .
Cu1 Cu 0.09672(19) 1.0456(2) 0.58001(17) 0.0747(5) Uani 1 1 d . . . . .
Cu2 Cu 0.38860(18) 0.9207(2) 0.56330(17) 0.0724(5) Uani 1 1 d . . . . .
S1 S 0.6101(5) 0.7476(5) 1.0057(5) 0.0621(16) Uani 0.735(11) 1 d . . P A 1
S1' S 0.5863(16) 0.6781(12) 1.0989(12) 0.062(4) Uani 0.265(11) 1 d . . P A 2
C5 C 0.6969(18) 0.8817(13) 0.8849(12) 0.065(3) Uani 1 1 d . . . . .
H5A H 0.7288 0.9586 0.9291 0.097 Uiso 1 1 calc R U . A 1
H5B H 0.6171 0.9315 0.8281 0.097 Uiso 1 1 calc R U . A 1
H5C H 0.7915 0.8273 0.8323 0.097 Uiso 1 1 calc R U . A 1
C6 C 0.5768(18) 0.5232(16) 1.2335(17) 0.083(4) Uani 1 1 d . . . . .
H6A H 0.4990 0.6173 1.2496 0.124 Uiso 1 1 calc R U . A 2
H6B H 0.5741 0.4528 1.3127 0.124 Uiso 1 1 calc R U . A 2
H6C H 0.5491 0.4761 1.1622 0.124 Uiso 1 1 calc R U . A 2
N1 N 0.7481(16) 0.5604(12) 1.1955(11) 0.072(3) Uani 1 1 d . . . . .
C4 C 0.7736(16) 0.6665(14) 1.0882(12) 0.061(3) Uani 1 1 d . . . . .
C1 C 1.0294(17) 0.5175(14) 1.2311(12) 0.062(3) Uani 1 1 d . U . . .
H1 H 1.1142 0.4603 1.2751 0.074 Uiso 1 1 calc R U . . .
C2 C 0.881(2) 0.4939(15) 1.2670(12) 0.073(4) Uani 1 1 d . U . . .
H2 H 0.8606 0.4295 1.3443 0.088 Uiso 1 1 calc R U . . .
C7 C 1.0618(16) 0.6255(14) 1.1293(12) 0.059(3) Uani 1 1 d . . . . .
H7 H 1.1662 0.6497 1.1076 0.070 Uiso 1 1 calc R U . . .
C8 C 0.9335(18) 0.7001(17) 1.0571(16) 0.075(4) Uani 1 1 d . . . . .
H8 H 0.9548 0.7737 0.9868 0.091 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu2 2.6374(18) . ?
I1 Cu1 2.6672(18) . ?
I2 Cu2 2.5335(16) . ?
I2 Cu1 2.815(2) 2_676 ?
I2 Cu2 2.8103(19) 2_676 ?
I3 Cu1 2.5255(16) . ?
I3 Cu1 2.805(2) 2_576 ?
I3 Cu2 2.821(2) 2_576 ?
Cu1 Cu2 2.463(2) . ?
Cu1 Cu1 2.764(4) 2_576 ?
Cu1 I3 2.805(2) 2_576 ?
Cu1 I2 2.815(2) 2_676 ?
Cu2 Cu2 2.644(3) 2_676 ?
Cu2 I2 2.8103(19) 2_676 ?
Cu2 I3 2.821(2) 2_576 ?
S1 C4 1.712(14) . ?
S1 C5 1.781(14) . ?
S1' C4 1.542(19) . ?
S1' C6 1.824(18) . ?
S1' N1 1.873(19) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 N1 1.520(18) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N1 C4 1.373(16) . ?
N1 C2 1.422(18) . ?
C4 C8 1.412(19) . ?
C1 C2 1.29(2) . ?
C1 C7 1.358(18) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C7 C8 1.409(19) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 I1 Cu1 55.34(5) . . ?
Cu2 I2 Cu1 110.38(6) . 2_676 ?
Cu2 I2 Cu2 59.04(6) . 2_676 ?
Cu1 I2 Cu2 51.94(5) 2_676 2_676 ?
Cu1 I3 Cu1 62.21(7) . 2_576 ?
Cu1 I3 Cu2 113.99(6) . 2_576 ?
Cu1 I3 Cu2 51.93(5) 2_576 2_576 ?
Cu2 Cu1 I3 175.27(11) . . ?
Cu2 Cu1 I1 61.72(6) . . ?
I3 Cu1 I1 120.51(7) . . ?
Cu2 Cu1 Cu1 118.14(11) . 2_576 ?
I3 Cu1 Cu1 63.86(6) . 2_576 ?
I1 Cu1 Cu1 133.55(12) . 2_576 ?
Cu2 Cu1 I3 64.37(6) . 2_576 ?
I3 Cu1 I3 117.79(7) . 2_576 ?
I1 Cu1 I3 102.82(6) . 2_576 ?
Cu1 Cu1 I3 53.93(6) 2_576 2_576 ?
Cu2 Cu1 I2 63.94(6) . 2_676 ?
I3 Cu1 I2 111.33(7) . 2_676 ?
I1 Cu1 I2 100.07(6) . 2_676 ?
Cu1 Cu1 I2 122.14(10) 2_576 2_676 ?
I3 Cu1 I2 101.35(6) 2_576 2_676 ?
Cu1 Cu2 I2 170.00(11) . . ?
Cu1 Cu2 I1 62.95(6) . . ?
I2 Cu2 I1 121.41(7) . . ?
Cu1 Cu2 Cu2 118.67(11) . 2_676 ?
I2 Cu2 Cu2 65.71(6) . 2_676 ?
I1 Cu2 Cu2 134.49(12) . 2_676 ?
Cu1 Cu2 I2 64.12(6) . 2_676 ?
I2 Cu2 I2 120.96(6) . 2_676 ?
I1 Cu2 I2 100.92(6) . 2_676 ?
Cu2 Cu2 I2 55.25(6) 2_676 2_676 ?
Cu1 Cu2 I3 63.70(6) . 2_576 ?
I2 Cu2 I3 106.32(7) . 2_576 ?
I1 Cu2 I3 103.15(6) . 2_576 ?
Cu2 Cu2 I3 118.24(10) 2_676 2_576 ?
I2 Cu2 I3 101.06(6) 2_676 2_576 ?
C4 S1 C5 101.6(6) . . ?
C4 S1' C6 94.6(9) . . ?
C4 S1' N1 46.2(7) . . ?
C6 S1' N1 48.5(7) . . ?
S1 C5 H5A 109.5 . . ?
S1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 S1' 67.4(8) . . ?
N1 C6 H6A 109.5 . . ?
S1' C6 H6A 65.5 . . ?
N1 C6 H6B 109.5 . . ?
S1' C6 H6B 171.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
S1' C6 H6C 79.0 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 N1 C2 118.6(13) . . ?
C4 N1 C6 118.0(12) . . ?
C2 N1 C6 123.4(12) . . ?
C4 N1 S1' 54.1(8) . . ?
C2 N1 S1' 170.6(11) . . ?
C6 N1 S1' 64.0(8) . . ?
N1 C4 C8 116.4(13) . . ?
N1 C4 S1' 79.7(9) . . ?
C8 C4 S1' 162.7(12) . . ?
N1 C4 S1 117.7(10) . . ?
C8 C4 S1 125.9(11) . . ?
C2 C1 C7 120.2(12) . . ?
C2 C1 H1 119.9 . . ?
C7 C1 H1 119.9 . . ?
C1 C2 N1 123.9(13) . . ?
C1 C2 H2 118.1 . . ?
N1 C2 H2 118.1 . . ?
C1 C7 C8 118.4(13) . . ?
C1 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C4 C8 C7 122.1(14) . . ?
C4 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 S1' C6 N1 4.0(9) . . . . ?
S1' C6 N1 C4 -5.1(11) . . . . ?
S1' C6 N1 C2 173.4(12) . . . . ?
C6 S1' N1 C4 174.5(12) . . . . ?
C4 S1' N1 C6 -174.5(12) . . . . ?
C2 N1 C4 C8 0.4(16) . . . . ?
C6 N1 C4 C8 179.0(12) . . . . ?
S1' N1 C4 C8 173.3(14) . . . . ?
C2 N1 C4 S1' -172.9(11) . . . . ?
C6 N1 C4 S1' 5.6(12) . . . . ?
C2 N1 C4 S1 -178.8(9) . . . . ?
C6 N1 C4 S1 -0.2(15) . . . . ?
C6 S1' C4 N1 -4.2(9) . . . . ?
C6 S1' C4 C8 -164(4) . . . . ?
N1 S1' C4 C8 -160(4) . . . . ?
C5 S1 C4 N1 176.7(9) . . . . ?
C5 S1 C4 C8 -2.4(13) . . . . ?
C7 C1 C2 N1 8.4(19) . . . . ?
C4 N1 C2 C1 -5.8(18) . . . . ?
C6 N1 C2 C1 175.7(13) . . . . ?
C2 C1 C7 C8 -5.6(18) . . . . ?
N1 C4 C8 C7 2.0(19) . . . . ?
S1' C4 C8 C7 159(3) . . . . ?
S1 C4 C8 C7 -178.9(10) . . . . ?
C1 C7 C8 C4 0.4(19) . . . . ?

_refine_diff_density_max         2.307
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.210


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c47_1_lt
_database_code_depnum_ccdc_archive 'CCDC 1980263'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Institute of Organic Chemistry, Novosibirsk, Russia
Russia
;
_audit_update_record             
;
2020-01-28 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 N-methyl-2-methylthiopyridinium iodocuprate 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H10 Cu1.50 I2.50 N S'
_chemical_formula_sum            'C7 H10 Cu1.50 I2.50 N S'
_chemical_formula_weight         552.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.0938(6)
_cell_length_b                   12.5931(3)
_cell_length_c                   14.2965(5)
_cell_angle_alpha                90
_cell_angle_beta                 125.1660(10)
_cell_angle_gamma                90
_cell_volume                     2515.83(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6840
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      30.09

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.919
_exptl_crystal_F_000             2008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    8.819
_shelx_estimated_absorpt_T_min   0.351
_shelx_estimated_absorpt_T_max   0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5097
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15875
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.202
_diffrn_reflns_theta_max         32.648
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4593
_reflns_number_gt                3941
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+6.8193P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4593
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0776
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.13616(2) 0.91009(2) 0.06671(2) 0.02798(6) Uani 1 1 d . . . . .
I2 I 1.0000 1.09738(2) -0.2500 0.02269(7) Uani 1 2 d S T P . .
I3 I 0.86979(2) 0.80549(2) -0.24548(2) 0.02173(6) Uani 1 1 d . . . . .
Cu1 Cu 0.96544(4) 0.97266(4) -0.10936(5) 0.03792(12) Uani 1 1 d . . . . .
Cu2 Cu 1.0000 0.89125(7) -0.2500 0.0691(4) Uani 1 2 d S T P . .
S1 S 1.07036(6) 0.50418(7) 0.18021(7) 0.02502(16) Uani 1 1 d . . . . .
N1 N 0.8816(2) 0.4988(2) 0.0308(2) 0.0210(5) Uani 1 1 d . . . . .
C1 C 0.7770(3) 0.6435(3) -0.0721(3) 0.0336(8) Uani 1 1 d . . . . .
H1 H 0.7142 0.6696 -0.1261 0.040 Uiso 1 1 calc R U . . .
C2 C 0.7926(3) 0.5375(3) -0.0462(3) 0.0283(7) Uani 1 1 d . . . . .
H8 H 0.7398 0.4900 -0.0832 0.034 Uiso 1 1 calc R U . . .
C3 C 0.9592(2) 0.5638(2) 0.0847(2) 0.0180(5) Uani 1 1 d . . . . .
C4 C 1.1467(3) 0.6176(3) 0.2464(4) 0.0345(8) Uani 1 1 d . . . . .
H4 H 1.1444 0.6609 0.1879 0.052 Uiso 1 1 calc R U . . .
H2 H 1.2126 0.5939 0.3027 0.052 Uiso 1 1 calc R U . . .
H3 H 1.1249 0.6600 0.2848 0.052 Uiso 1 1 calc R U . . .
C5 C 0.8932(3) 0.3836(3) 0.0546(4) 0.0325(8) Uani 1 1 d . . . . .
H7 H 0.8312 0.3482 0.0047 0.049 Uiso 1 1 calc R U . . .
H5 H 0.9177 0.3714 0.1348 0.049 Uiso 1 1 calc R U . . .
H6 H 0.9385 0.3547 0.0400 0.049 Uiso 1 1 calc R U . . .
C6 C 0.8546(3) 0.7117(3) -0.0179(3) 0.0273(7) Uani 1 1 d . . . . .
H9 H 0.8453 0.7855 -0.0344 0.033 Uiso 1 1 calc R U . . .
C7 C 0.9456(2) 0.6725(3) 0.0600(3) 0.0224(6) Uani 1 1 d . . . . .
H10 H 0.9989 0.7193 0.0969 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6055(6) 5_775 ?
I1 Cu1 2.6480(6) . ?
I2 Cu2 2.5958(9) . ?
I2 Cu1 2.8682(6) 2_754 ?
I2 Cu1 2.8682(6) . ?
I3 Cu2 2.5081(4) . ?
I3 Cu1 2.6883(6) . ?
Cu1 I1 2.6055(6) 5_775 ?
Cu1 Cu2 2.6097(6) . ?
Cu1 Cu1 2.7190(11) 5_775 ?
Cu2 I3 2.5081(4) 2_754 ?
Cu2 Cu1 2.6097(6) 2_754 ?
S1 C3 1.747(3) . ?
S1 C4 1.794(4) . ?
N1 C2 1.355(4) . ?
N1 C3 1.358(4) . ?
N1 C5 1.477(4) . ?
C1 C2 1.370(6) . ?
C1 C6 1.383(5) . ?
C1 H1 0.9500 . ?
C2 H8 0.9500 . ?
C3 C7 1.399(4) . ?
C4 H4 0.9800 . ?
C4 H2 0.9800 . ?
C4 H3 0.9800 . ?
C5 H7 0.9800 . ?
C5 H5 0.9800 . ?
C5 H6 0.9800 . ?
C6 C7 1.381(5) . ?
C6 H9 0.9500 . ?
C7 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 62.33(2) 5_775 . ?
Cu2 I2 Cu1 56.795(11) . 2_754 ?
Cu2 I2 Cu1 56.797(11) . . ?
Cu1 I2 Cu1 113.59(2) 2_754 . ?
Cu2 I3 Cu1 60.175(18) . . ?
I1 Cu1 Cu2 151.66(3) 5_775 . ?
I1 Cu1 I1 117.67(2) 5_775 . ?
Cu2 Cu1 I1 90.057(18) . . ?
I1 Cu1 I3 113.81(2) 5_775 . ?
Cu2 Cu1 I3 56.488(17) . . ?
I1 Cu1 I3 109.45(2) . . ?
I1 Cu1 Cu1 59.60(2) 5_775 5_775 ?
Cu2 Cu1 Cu1 147.60(3) . 5_775 ?
I1 Cu1 Cu1 58.07(2) . 5_775 ?
I3 Cu1 Cu1 135.33(4) . 5_775 ?
I1 Cu1 I2 106.73(2) 5_775 . ?
Cu2 Cu1 I2 56.33(2) . . ?
I1 Cu1 I2 105.68(2) . . ?
I3 Cu1 I2 101.909(18) . . ?
Cu1 Cu1 I2 122.61(3) 5_775 . ?
I3 Cu2 I3 128.99(4) . 2_754 ?
I3 Cu2 I2 115.507(18) . . ?
I3 Cu2 I2 115.506(18) 2_754 . ?
I3 Cu2 Cu1 141.909(13) . 2_754 ?
I3 Cu2 Cu1 63.337(13) 2_754 2_754 ?
I2 Cu2 Cu1 66.87(2) . 2_754 ?
I3 Cu2 Cu1 63.338(13) . . ?
I3 Cu2 Cu1 141.909(13) 2_754 . ?
I2 Cu2 Cu1 66.87(2) . . ?
Cu1 Cu2 Cu1 133.74(4) 2_754 . ?
C3 S1 C4 101.75(17) . . ?
C2 N1 C3 121.1(3) . . ?
C2 N1 C5 118.7(3) . . ?
C3 N1 C5 120.2(3) . . ?
C2 C1 C6 118.6(3) . . ?
C2 C1 H1 120.7 . . ?
C6 C1 H1 120.7 . . ?
N1 C2 C1 121.5(3) . . ?
N1 C2 H8 119.2 . . ?
C1 C2 H8 119.2 . . ?
N1 C3 C7 118.8(3) . . ?
N1 C3 S1 116.8(2) . . ?
C7 C3 S1 124.4(2) . . ?
S1 C4 H4 109.5 . . ?
S1 C4 H2 109.5 . . ?
H4 C4 H2 109.5 . . ?
S1 C4 H3 109.5 . . ?
H4 C4 H3 109.5 . . ?
H2 C4 H3 109.5 . . ?
N1 C5 H7 109.5 . . ?
N1 C5 H5 109.5 . . ?
H7 C5 H5 109.5 . . ?
N1 C5 H6 109.5 . . ?
H7 C5 H6 109.5 . . ?
H5 C5 H6 109.5 . . ?
C1 C6 C7 120.1(3) . . ?
C1 C6 H9 120.0 . . ?
C7 C6 H9 120.0 . . ?
C6 C7 C3 119.9(3) . . ?
C6 C7 H10 120.0 . . ?
C3 C7 H10 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C2 C1 -0.7(5) . . . . ?
C5 N1 C2 C1 -180.0(4) . . . . ?
C6 C1 C2 N1 0.2(6) . . . . ?
C2 N1 C3 C7 0.6(5) . . . . ?
C5 N1 C3 C7 179.9(3) . . . . ?
C2 N1 C3 S1 -178.8(3) . . . . ?
C5 N1 C3 S1 0.5(4) . . . . ?
C4 S1 C3 N1 -171.2(3) . . . . ?
C4 S1 C3 C7 9.4(3) . . . . ?
C2 C1 C6 C7 0.3(6) . . . . ?
C1 C6 C7 C3 -0.4(5) . . . . ?
N1 C3 C7 C6 0.0(5) . . . . ?
S1 C3 C7 C6 179.3(3) . . . . ?

_refine_diff_density_max         2.415
_refine_diff_density_min         -2.928
_refine_diff_density_rms         0.185





####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c47lt
_database_code_depnum_ccdc_archive 'CCDC 1980261'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Institute of Organic Chemistry, Novosibirsk, Russia
Russia
;
_audit_update_record             
;
2020-01-28 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 N-methyl-2-methylthiopyridinium iodocuprate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H10 Cu2 I3 N S'
_chemical_formula_sum            'C7 H10 Cu2 I3 N S'
_chemical_formula_weight         648.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3509(5)
_cell_length_b                   8.6611(5)
_cell_length_c                   10.1643(6)
_cell_angle_alpha                83.349(2)
_cell_angle_beta                 81.897(2)
_cell_angle_gamma                78.881(2)
_cell_volume                     711.18(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6840
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      30.09

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.026
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    9.615
_shelx_estimated_absorpt_T_min   0.134
_shelx_estimated_absorpt_T_max   0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5097
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12728
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.005
_diffrn_reflns_theta_max         30.024
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3745
_reflns_number_gt                3186
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+5.2277P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3745
_refine_ls_number_parameters     139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0753
_refine_ls_wR_factor_gt          0.0695
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.22301(4) 0.91414(4) 0.80077(3) 0.02447(9) Uani 1 1 d . . . . .
I2 I 0.67867(4) 0.75780(4) 0.51991(3) 0.01968(9) Uani 1 1 d . . . . .
I3 I -0.19632(4) 1.19548(4) 0.59088(4) 0.02094(9) Uani 1 1 d . . . . .
Cu1 Cu 0.09637(9) 1.04537(10) 0.57873(8) 0.03489(18) Uani 1 1 d . . . . .
Cu2 Cu 0.39061(9) 0.91848(9) 0.56045(8) 0.03183(17) Uani 1 1 d . . . . .
S1 S 0.6101(2) 0.7490(2) 1.00133(19) 0.0291(5) Uani 0.865(6) 1 d . . P A 1
S1' S 0.5887(14) 0.6791(12) 1.0934(12) 0.029(4) Uani 0.135(6) 1 d . . P A 2
C5 C 0.6959(9) 0.8867(7) 0.8773(6) 0.0337(14) Uani 1 1 d . . . . .
H5A H 0.7400 0.9612 0.9216 0.050 Uiso 1 1 calc R U . A 1
H5B H 0.6099 0.9448 0.8249 0.050 Uiso 1 1 calc R U . A 1
H5C H 0.7844 0.8288 0.8182 0.050 Uiso 1 1 calc R U . A 1
C6 C 0.5840(8) 0.5244(8) 1.2341(8) 0.0414(16) Uani 1 1 d . . . . .
H6A H 0.5069 0.6220 1.2535 0.062 Uiso 1 1 calc R U . A 2
H6B H 0.5853 0.4496 1.3142 0.062 Uiso 1 1 calc R U . A 2
H6C H 0.5494 0.4776 1.1619 0.062 Uiso 1 1 calc R U . A 2
N1 N 0.7525(7) 0.5611(6) 1.1925(5) 0.0309(11) Uani 1 1 d . . . . .
C4 C 0.7793(8) 0.6671(7) 1.0850(6) 0.0280(12) Uani 1 1 d . . . . .
C1 C 1.0324(8) 0.5190(7) 1.2294(6) 0.0294(12) Uani 1 1 d . . . . .
H1 H 1.1186 0.4651 1.2785 0.035 Uiso 1 1 calc R U . . .
C2 C 0.8802(9) 0.4897(7) 1.2630(6) 0.0377(15) Uani 1 1 d . . . . .
H2 H 0.8593 0.4171 1.3382 0.045 Uiso 1 1 calc R U . . .
C7 C 1.0647(7) 0.6277(7) 1.1232(6) 0.0285(12) Uani 1 1 d . . . . .
H7 H 1.1721 0.6515 1.1000 0.034 Uiso 1 1 calc R U . . .
C8 C 0.9361(8) 0.7027(7) 1.0497(6) 0.0322(13) Uani 1 1 d . . . . .
H8 H 0.9563 0.7775 0.9761 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu2 2.6386(9) . ?
I1 Cu1 2.6681(9) . ?
I2 Cu2 2.5407(8) . ?
I2 Cu1 2.7836(9) 2_676 ?
I2 Cu2 2.8001(9) 2_676 ?
I3 Cu1 2.5311(8) . ?
I3 Cu2 2.7651(9) 2_576 ?
I3 Cu1 2.7886(9) 2_576 ?
Cu1 Cu2 2.4814(10) . ?
Cu1 Cu1 2.6973(16) 2_576 ?
Cu1 I2 2.7836(9) 2_676 ?
Cu1 I3 2.7886(9) 2_576 ?
Cu2 Cu2 2.6082(16) 2_676 ?
Cu2 I3 2.7651(9) 2_576 ?
Cu2 I2 2.8000(8) 2_676 ?
S1 C4 1.743(6) . ?
S1 C5 1.803(7) . ?
S1' C4 1.566(13) . ?
S1' C6 1.845(14) . ?
S1' N1 1.881(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N1 1.494(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N1 C4 1.366(8) . ?
N1 C2 1.376(8) . ?
C4 C8 1.391(9) . ?
C1 C2 1.334(10) . ?
C1 C7 1.380(9) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C7 C8 1.405(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 I1 Cu1 55.75(2) . . ?
Cu2 I2 Cu1 110.51(3) . 2_676 ?
Cu2 I2 Cu2 58.22(3) . 2_676 ?
Cu1 I2 Cu2 52.77(2) 2_676 2_676 ?
Cu1 I3 Cu2 113.65(3) . 2_576 ?
Cu1 I3 Cu1 60.71(3) . 2_576 ?
Cu2 I3 Cu1 53.07(2) 2_576 2_576 ?
Cu2 Cu1 I3 175.43(5) . . ?
Cu2 Cu1 I1 61.52(3) . . ?
I3 Cu1 I1 120.41(3) . . ?
Cu2 Cu1 Cu1 117.75(5) . 2_576 ?
I3 Cu1 Cu1 64.37(3) . 2_576 ?
I1 Cu1 Cu1 133.72(5) . 2_576 ?
Cu2 Cu1 I2 63.96(3) . 2_676 ?
I3 Cu1 I2 111.48(3) . 2_676 ?
I1 Cu1 I2 99.71(3) . 2_676 ?
Cu1 Cu1 I2 122.14(5) 2_576 2_676 ?
Cu2 Cu1 I3 62.98(3) . 2_576 ?
I3 Cu1 I3 119.29(3) . 2_576 ?
I1 Cu1 I3 102.07(3) . 2_576 ?
Cu1 Cu1 I3 54.92(3) 2_576 2_576 ?
I2 Cu1 I3 100.49(3) 2_676 2_576 ?
Cu1 Cu2 I2 170.85(4) . . ?
Cu1 Cu2 Cu2 118.62(5) . 2_676 ?
I2 Cu2 Cu2 65.87(3) . 2_676 ?
Cu1 Cu2 I1 62.73(3) . . ?
I2 Cu2 I1 120.93(3) . . ?
Cu2 Cu2 I1 133.42(5) 2_676 . ?
Cu1 Cu2 I3 63.95(3) . 2_576 ?
I2 Cu2 I3 106.97(3) . 2_576 ?
Cu2 Cu2 I3 118.88(5) 2_676 2_576 ?
I1 Cu2 I3 103.46(3) . 2_576 ?
Cu1 Cu2 I2 63.28(3) . 2_676 ?
I2 Cu2 I2 121.78(3) . 2_676 ?
Cu2 Cu2 I2 55.91(3) 2_676 2_676 ?
I1 Cu2 I2 100.01(3) . 2_676 ?
I3 Cu2 I2 100.67(3) 2_576 2_676 ?
C4 S1 C5 101.4(3) . . ?
C4 S1' C6 92.7(6) . . ?
C4 S1' N1 45.5(4) . . ?
C6 S1' N1 47.3(4) . . ?
S1 C5 H5A 109.5 . . ?
S1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 S1' 67.7(5) . . ?
N1 C6 H6A 109.5 . . ?
S1' C6 H6A 67.7 . . ?
N1 C6 H6B 109.5 . . ?
S1' C6 H6B 174.1 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
S1' C6 H6C 76.4 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 N1 C2 119.9(6) . . ?
C4 N1 C6 119.9(5) . . ?
C2 N1 C6 120.2(6) . . ?
C4 N1 S1' 54.9(5) . . ?
C2 N1 S1' 173.6(6) . . ?
C6 N1 S1' 65.1(5) . . ?
N1 C4 C8 119.1(6) . . ?
N1 C4 S1' 79.5(6) . . ?
C8 C4 S1' 160.7(7) . . ?
N1 C4 S1 116.3(5) . . ?
C8 C4 S1 124.6(5) . . ?
C2 C1 C7 119.9(6) . . ?
C2 C1 H1 120.0 . . ?
C7 C1 H1 120.0 . . ?
C1 C2 N1 122.2(6) . . ?
C1 C2 H2 118.9 . . ?
N1 C2 H2 118.9 . . ?
C1 C7 C8 119.0(6) . . ?
C1 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C4 C8 C7 119.9(6) . . ?
C4 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 S1' C6 N1 2.6(5) . . . . ?
S1' C6 N1 C4 -3.5(6) . . . . ?
S1' C6 N1 C2 175.8(6) . . . . ?
C6 S1' N1 C4 176.3(6) . . . . ?
C4 S1' N1 C6 -176.3(6) . . . . ?
C2 N1 C4 C8 -0.8(8) . . . . ?
C6 N1 C4 C8 178.4(6) . . . . ?
S1' N1 C4 C8 174.6(8) . . . . ?
C2 N1 C4 S1' -175.4(6) . . . . ?
C6 N1 C4 S1' 3.8(7) . . . . ?
C2 N1 C4 S1 179.2(4) . . . . ?
C6 N1 C4 S1 -1.5(7) . . . . ?
C6 S1' C4 N1 -2.7(5) . . . . ?
C6 S1' C4 C8 -168.2(18) . . . . ?
N1 S1' C4 C8 -166(2) . . . . ?
C5 S1 C4 N1 176.6(4) . . . . ?
C5 S1 C4 C8 -3.3(6) . . . . ?
C7 C1 C2 N1 2.0(9) . . . . ?
C4 N1 C2 C1 -0.7(9) . . . . ?
C6 N1 C2 C1 -180.0(6) . . . . ?
C2 C1 C7 C8 -1.7(9) . . . . ?
N1 C4 C8 C7 1.1(9) . . . . ?
S1' C4 C8 C7 164.7(18) . . . . ?
S1 C4 C8 C7 -179.0(5) . . . . ?
C1 C7 C8 C4 0.2(9) . . . . ?

_refine_diff_density_max         1.922
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.206


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c47_1
_database_code_depnum_ccdc_archive 'CCDC 1980262'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Institute of Organic Chemistry, Novosibirsk, Russia
Russia
;
_audit_update_record             
;
2020-01-28 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 N-methyl-2-methylthiopyridinium iodocuprate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H10 Cu1.50 I2.50 N S'
_chemical_formula_sum            'C7 H10 Cu1.50 I2.50 N S'
_chemical_formula_weight         552.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.1423(7)
_cell_length_b                   12.6156(5)
_cell_length_c                   14.4514(9)
_cell_angle_alpha                90
_cell_angle_beta                 125.098(2)
_cell_angle_gamma                90
_cell_volume                     2557.0(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      30.00

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.872
_exptl_crystal_F_000             2008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    8.677
_shelx_estimated_absorpt_T_min   0.151
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6180
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29378
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.905
_diffrn_reflns_theta_max         30.049
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3740
_reflns_number_gt                3223
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+21.0062P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3740
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.13534(2) 1.08902(3) 0.06499(3) 0.04392(9) Uani 1 1 d . . . . .
I2 I 0.0000 1.09896(3) 0.2500 0.03697(10) Uani 1 2 d S T P . .
Cu2 Cu 0.0000 1.10678(10) -0.2500 0.1201(8) Uani 1 2 d S T P . .
Cu1 Cu -0.03510(6) 1.02684(7) -0.10995(7) 0.0628(2) Uani 1 1 d . . . . .
I3 I -0.12975(2) 1.19271(2) -0.24634(3) 0.03561(8) Uani 1 1 d . . . . .
S1 S 0.43075(9) 0.99508(10) 0.32104(11) 0.0412(3) Uani 1 1 d . . . . .
N1 N 0.6188(3) 1.0005(3) 0.4687(3) 0.0352(8) Uani 1 1 d . . . . .
C2 C 0.7217(4) 0.8566(5) 0.5719(5) 0.0545(13) Uani 1 1 d . . . . .
H10 H 0.7828 0.8311 0.6246 0.065 Uiso 1 1 calc R U . . .
C1 C 0.6077(5) 1.1159(4) 0.4442(5) 0.0534(14) Uani 1 1 d . . . . .
H1 H 0.5651 1.1454 0.4602 0.080 Uiso 1 1 calc R U . . .
H2 H 0.5821 1.1270 0.3659 0.080 Uiso 1 1 calc R U . . .
H3 H 0.6687 1.1499 0.4905 0.080 Uiso 1 1 calc R U . . .
C3 C 0.7068(4) 0.9615(4) 0.5454(4) 0.0464(11) Uani 1 1 d . . . . .
H4 H 0.7585 1.0076 0.5811 0.056 Uiso 1 1 calc R U . . .
C4 C 0.6450(4) 0.7893(4) 0.5194(5) 0.0451(11) Uani 1 1 d . . . . .
H5 H 0.6540 0.7174 0.5364 0.054 Uiso 1 1 calc R U . . .
C5 C 0.5416(3) 0.9362(3) 0.4159(3) 0.0297(8) Uani 1 1 d . . . . .
C6 C 0.3544(4) 0.8824(5) 0.2553(5) 0.0541(13) Uani 1 1 d . . . . .
H8 H 0.3754 0.8411 0.2178 0.081 Uiso 1 1 calc R U . . .
H7 H 0.2902 0.9059 0.2012 0.081 Uiso 1 1 calc R U . . .
H9 H 0.3567 0.8399 0.3119 0.081 Uiso 1 1 calc R U . . .
C7 C 0.5544(3) 0.8280(3) 0.4411(4) 0.0357(9) Uani 1 1 d . . . . .
H6 H 0.5023 0.7824 0.4056 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6068(9) 5_575 ?
I1 Cu1 2.6550(9) . ?
I2 Cu2 2.5956(13) 5_575 ?
I2 Cu1 2.8944(10) 5_575 ?
I2 Cu1 2.8944(10) 6_576 ?
Cu2 I3 2.5021(6) 2_554 ?
Cu2 I3 2.5021(6) . ?
Cu2 I2 2.5956(13) 5_575 ?
Cu2 Cu1 2.6222(9) 2_554 ?
Cu2 Cu1 2.6222(9) . ?
Cu1 I1 2.6068(9) 5_575 ?
Cu1 I3 2.6867(8) . ?
Cu1 Cu1 2.7582(16) 5_575 ?
Cu1 I2 2.8944(10) 5_575 ?
S1 C5 1.746(4) . ?
S1 C6 1.790(6) . ?
N1 C3 1.351(7) . ?
N1 C5 1.352(5) . ?
N1 C1 1.485(6) . ?
C2 C3 1.360(8) . ?
C2 C4 1.370(8) . ?
C2 H10 0.9300 . ?
C1 H1 0.9600 . ?
C1 H2 0.9600 . ?
C1 H3 0.9600 . ?
C3 H4 0.9300 . ?
C4 C7 1.382(7) . ?
C4 H5 0.9300 . ?
C5 C7 1.397(6) . ?
C6 H8 0.9600 . ?
C6 H7 0.9600 . ?
C6 H9 0.9600 . ?
C7 H6 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 63.22(3) 5_575 . ?
Cu2 I2 Cu1 56.748(16) 5_575 5_575 ?
Cu2 I2 Cu1 56.748(16) 5_575 6_576 ?
Cu1 I2 Cu1 113.50(3) 5_575 6_576 ?
I3 Cu2 I3 128.66(5) 2_554 . ?
I3 Cu2 I2 115.67(3) 2_554 5_575 ?
I3 Cu2 I2 115.67(3) . 5_575 ?
I3 Cu2 Cu1 63.19(2) 2_554 2_554 ?
I3 Cu2 Cu1 141.65(2) . 2_554 ?
I2 Cu2 Cu1 67.38(3) 5_575 2_554 ?
I3 Cu2 Cu1 141.65(2) 2_554 . ?
I3 Cu2 Cu1 63.19(2) . . ?
I2 Cu2 Cu1 67.38(3) 5_575 . ?
Cu1 Cu2 Cu1 134.76(6) 2_554 . ?
I1 Cu1 Cu2 152.22(4) 5_575 . ?
I1 Cu1 I1 116.78(3) 5_575 . ?
Cu2 Cu1 I1 90.35(3) . . ?
I1 Cu1 I3 114.39(3) 5_575 . ?
Cu2 Cu1 I3 56.22(2) . . ?
I1 Cu1 I3 109.77(3) . . ?
I1 Cu1 Cu1 59.24(3) 5_575 5_575 ?
Cu2 Cu1 Cu1 147.35(5) . 5_575 ?
I1 Cu1 Cu1 57.54(3) . 5_575 ?
I3 Cu1 Cu1 135.71(6) . 5_575 ?
I1 Cu1 I2 107.38(3) 5_575 5_575 ?
Cu2 Cu1 I2 55.87(3) . 5_575 ?
I1 Cu1 I2 105.69(3) . 5_575 ?
I3 Cu1 I2 101.23(3) . 5_575 ?
Cu1 Cu1 I2 122.86(5) 5_575 5_575 ?
Cu2 I3 Cu1 60.59(3) . . ?
C5 S1 C6 102.3(2) . . ?
C3 N1 C5 120.9(4) . . ?
C3 N1 C1 118.8(4) . . ?
C5 N1 C1 120.3(4) . . ?
C3 C2 C4 118.8(5) . . ?
C3 C2 H10 120.6 . . ?
C4 C2 H10 120.6 . . ?
N1 C1 H1 109.5 . . ?
N1 C1 H2 109.5 . . ?
H1 C1 H2 109.5 . . ?
N1 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
N1 C3 C2 121.7(5) . . ?
N1 C3 H4 119.2 . . ?
C2 C3 H4 119.2 . . ?
C2 C4 C7 120.2(5) . . ?
C2 C4 H5 119.9 . . ?
C7 C4 H5 119.9 . . ?
N1 C5 C7 118.9(4) . . ?
N1 C5 S1 117.2(3) . . ?
C7 C5 S1 123.8(3) . . ?
S1 C6 H8 109.5 . . ?
S1 C6 H7 109.5 . . ?
H8 C6 H7 109.5 . . ?
S1 C6 H9 109.5 . . ?
H8 C6 H9 109.5 . . ?
H7 C6 H9 109.5 . . ?
C4 C7 C5 119.5(4) . . ?
C4 C7 H6 120.3 . . ?
C5 C7 H6 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C3 C2 0.7(8) . . . . ?
C1 N1 C3 C2 179.8(5) . . . . ?
C4 C2 C3 N1 -0.3(9) . . . . ?
C3 C2 C4 C7 -0.1(9) . . . . ?
C3 N1 C5 C7 -0.6(6) . . . . ?
C1 N1 C5 C7 -179.7(4) . . . . ?
C3 N1 C5 S1 178.3(4) . . . . ?
C1 N1 C5 S1 -0.8(5) . . . . ?
C6 S1 C5 N1 170.8(4) . . . . ?
C6 S1 C5 C7 -10.3(4) . . . . ?
C2 C4 C7 C5 0.2(8) . . . . ?
N1 C5 C7 C4 0.2(6) . . . . ?
S1 C5 C7 C4 -178.6(4) . . . . ?

_refine_diff_density_max         1.958
_refine_diff_density_min         -2.140
_refine_diff_density_rms         0.161


